# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 19:05:04 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: 5-fluoro-1H-pyrrolo[2,3-b]pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cnc2[nH]ccc2c1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 PWD  PWD  5-fluoro-1H-pyrrolo[2,3-b]pyridine  ligand  15  10  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PWD
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 PWD  N1  N  NR15  0  -0.660   2.1699   0.8428   0.0099
 PWD  C4  C  CR15  0  -0.445   1.8298  -1.3720  -0.0018
 PWD  C5  C  CR56  0   0.022   0.5631  -0.7193  -0.0070
 PWD  C6  C  CR16  0  -0.376  -0.7718  -1.1212  -0.0172
 PWD  N   N  N     0  -0.411  -0.0877   1.6356  -0.0021
 PWD  C   C  CR6   0   0.418  -1.7069  -0.1127  -0.0189
 PWD  C1  C  CR16  0  -0.225  -1.3493   1.2360  -0.0113
 PWD  C2  C  CR56  0   0.462   0.8188   0.6740   0.0005
 PWD  C3  C  CR15  0   0.007   2.7720  -0.3823   0.0084
 PWD  F   F  F     0  -0.316  -3.0168  -0.4194  -0.0284
 PWD  H1  H  HNR5  0   0.414   2.6476   1.7294   0.0165
 PWD  H2  H  HCR5  0   0.257   2.0218  -2.4325  -0.0055
 PWD  H3  H  HCR6  0   0.285  -1.0649  -2.1635  -0.0233
 PWD  H4  H  HCR6  0   0.275  -2.1194   1.9991  -0.0129
 PWD  H5  H  HCR5  0   0.292   3.8469  -0.4608   0.0150

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 PWD  C3  C4  aromatic  1.367  0.020  1.367
 PWD  C3  N1  aromatic  1.365  0.020  1.365
 PWD  C4  C5  aromatic  1.425  0.020  1.425
 PWD  N1  C2  aromatic  1.362  0.020  1.362
 PWD  C5  C2  aromatic  1.417  0.020  1.417
 PWD  C5  C6  aromatic  1.394  0.020  1.394
 PWD  C2  N   aromatic  1.322  0.020  1.322
 PWD  C6  C   aromatic  1.375  0.020  1.375
 PWD  N   C1  aromatic  1.323  0.020  1.323
 PWD  C   C1  aromatic  1.395  0.020  1.395
 PWD  C   F   single    1.345  0.020  1.345
 PWD  N1  H1  single    0.860  0.020  1.020
 PWD  C4  H2  single    0.930  0.020  1.080
 PWD  C6  H3  single    0.930  0.020  1.080
 PWD  C1  H4  single    0.930  0.020  1.080
 PWD  C3  H5  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 PWD  H1  N1  C3  125.51  3.000
 PWD  H1  N1  C2  125.44  3.000
 PWD  C3  N1  C2  109.04  3.000
 PWD  H2  C4  C3  126.15  3.000
 PWD  H2  C4  C5  127.52  3.000
 PWD  C3  C4  C5  106.33  3.000
 PWD  C2  C5  C6  117.15  3.000
 PWD  C6  C5  C4  135.99  3.000
 PWD  C2  C5  C4  106.86  3.000
 PWD  H3  C6  C   121.46  3.000
 PWD  H3  C6  C5  122.46  3.000
 PWD  C   C6  C5  116.08  3.000
 PWD  C2  N   C1  115.74  3.000
 PWD  F   C   C1  118.03  3.000
 PWD  F   C   C6  119.66  3.000
 PWD  C1  C   C6  122.31  3.000
 PWD  H4  C1  C   119.89  3.000
 PWD  H4  C1  N   117.69  3.000
 PWD  C   C1  N   122.42  3.000
 PWD  N   C2  C5  126.29  3.000
 PWD  N   C2  N1  126.19  3.000
 PWD  C5  C2  N1  107.52  3.000
 PWD  H5  C3  C4  129.41  3.000
 PWD  H5  C3  N1  120.35  3.000
 PWD  C4  C3  N1  110.24  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 PWD  CONST_01  C5  C4  C3  N1    0.00  0.0  0
 PWD  CONST_02  C4  C5  C2  N1    0.00  0.0  0
 PWD  CONST_03  C6  C5  C2  N1  180.00  0.0  0
 PWD  CONST_04  C1  N   C2  N1  180.00  0.0  0
 PWD  CONST_05  C2  N1  C3  C4    0.00  0.0  0
 PWD  CONST_06  N   C2  C5  C4  180.00  0.0  0
 PWD  CONST_07  C   C6  C5  C4  180.00  0.0  0
 PWD  CONST_08  C3  N1  C2  C5    0.00  0.0  0
 PWD  CONST_09  C1  N   C2  C5    0.00  0.0  0
 PWD  CONST_10  C1  C   C6  C5    0.00  0.0  0
 PWD  CONST_11  C3  C4  C5  C6  180.00  0.0  0
 PWD  CONST_12  N   C2  C5  C6    0.00  0.0  0
 PWD  CONST_13  N   C1  C   C6    0.00  0.0  0
 PWD  CONST_14  C3  N1  C2  N   180.00  0.0  0
 PWD  CONST_15  C2  C5  C6  C     0.00  0.0  0
 PWD  CONST_16  C2  N   C1  C     0.00  0.0  0
 PWD  CONST_17  C3  C4  C5  C2    0.00  0.0  0
 PWD  CONST_18  F   C   C6  C5  180.00  0.0  0
 PWD  CONST_19  F   C   C1  N   180.00  0.0  0
 PWD  CONST_20  H2  C4  C3  N1  180.00  0.0  0
 PWD  CONST_21  H1  N1  C3  C4  180.00  0.0  0
 PWD  CONST_22  H3  C6  C5  C4    0.00  0.0  0
 PWD  CONST_23  H5  C3  C4  C5  180.00  0.0  0
 PWD  CONST_24  H4  C1  C   C6  180.00  0.0  0

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 PWD  plan-1  N1  0.020
 PWD  plan-1  C4  0.020
 PWD  plan-1  C5  0.020
 PWD  plan-1  C6  0.020
 PWD  plan-1  N   0.020
 PWD  plan-1  C   0.020
 PWD  plan-1  C1  0.020
 PWD  plan-1  C2  0.020
 PWD  plan-1  C3  0.020
 PWD  plan-1  F   0.020
 PWD  plan-1  H1  0.020
 PWD  plan-1  H2  0.020
 PWD  plan-1  H3  0.020
 PWD  plan-1  H4  0.020
 PWD  plan-1  H5  0.020

